相关论文: A general algebraic model for vibrational molecula…
The stretching and bending vibrations of methane are studied in a local anharmonic model of molecular vibrations. The use of symmetry-adapted operators reduces the eigenvalue problem to block diagonal form. For the 44 observed energies we…
We apply the Darboux integrability method to determine first integrals and Hamiltonian formulations of three dimensional polynomial systems; namely the reduced three-wave interaction problem, the Rabinovich system, the Hindmarsh-Rose model,…
In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions…
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon (AH|FC)…
This paper presents a comparative analysis of complexes made of one Rare Gas (Rg) atom and molecular hydrogen, for all five stable Rg atoms. In particular, the vibrational band origins have been calculated, as well as the structural…
The trilinear Higgs coupling $\lambda_{hhh}$ of the detected Higgs boson is an important probe for physics beyond the Standard Model. Correspondingly, improving the precision of the theoretical predictions for this coupling as well as the…
Vibrational spectroscopy, comprised of infrared absorption and Raman scattering spectroscopy, is widely used for label-free optical sensing and imaging in various scientific and industrial fields. The group theory states that the two…
The nonrelativistic variational calculation of a complete set of ro-vibrational states in the H$_2^+$ molecular ion supported by the ground $1s\sigma$ adiabatic potential is presented. It includes both bound states and resonances located…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
When molecules whose collision induced vibrational decay rates are small are probed by molecular absorption spectroscopic (MAS) techniques the absorption signal can, under certain conditions, be reduced and distorted. The reason has been…
Vibrational spectroscopy is a ubiquitous technology that derives the species, constituents, and morphology of an object from its natural vibrations. However, the vibrational spectra of mesoscopic particles - including most biological cells…
The three-body Schr\"odinger equation of the H$_2^+$ hydrogen molecular ion with Coulomb potentials is solved in perimetric coordinates using the Lagrange-mesh method. The Lagrange-mesh method is an approximate variational calculation with…
In this contribution, we present evidence for the occurrence of triangular symmetry in cluster nuclei. We discuss the structure of rotational bands for 3-alpha and 3-alpha+1 configurations with triangular D(3h) symmetry by exploiting the…
The Pekeris coordinates provide a permutationally invariant set of coordinates for H$_3^+$. They are defined as linear combinations of the three internuclear distances that automatically fulfil the triangle inequality for all non-negative…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
A quantum electrodynamics (QED) correction surface for the simplest polyatomic and polyelectronic system H$_3^+$ is computed using an approximate procedure. This surface is used to calculate the shifts to vibration-rotation energy levels…
The existence of quantized vibrations is utilized to explain narrow nucleon resonances below the pion threshold. A Goldstone boson with a mass of 35 MeV is derived from the experimental dibaryon masses. The quantum of 35 MeV is recognized…
The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as…